Molecule Details
| InChIKey | CMJCXYNUCSMDBY-ZDUSSCGKSA-N |
|---|---|
| Compound Name | Encorafenib |
| Canonical SMILES | COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 15 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.86 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11718 |
|---|---|
| Drug Name | Encorafenib |
| CAS Number | 1269440-17-6 |
| Groups | approved investigational |
| ATC Codes | L01EC03 |
| Description | Encorafenib, also known as _BRAFTOVI_, is a kinase inhibitor. Encorafenib inhibits BRAF gene, which encodes for B-raf protein, which is a proto-oncogene involved in various genetic mutations.[L12216] This protein plays a role in regulating the MAP kinase/ERK signaling pathway, which impacts cell div... |
Categories: Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents B-Raf serine-threonine kinase (BRAF) inhibitors BCRP/ABCG2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP2B6 Inducers Cytochrome P-450 CYP2B6 Inducers (strength unknown) Cytochrome P-450 CYP2B6 Inhibitors Cytochrome P-450 CYP2B6 Inhibitors (strength unknown) Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (strength unknown) Cytochrome P-450 CYP2C9 Inducers Cytochrome P-450 CYP2C9 Inducers (strength unknown) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (strength unknown) Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (strength unknown) Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Inhibitors Cytochrome P-450 CYP3A5 Inhibitors (strength unknown) Cytochrome P-450 CYP3A7 Inhibitors Cytochrome P-450 CYP3A7 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Kinase Inhibitor Moderate Risk QTc-Prolonging Agents OAT1/SLC22A6 inhibitors OAT3/SLC22A8 Inhibitors OATP1B1/SLCO1B1 Inhibitors OATP1B3 inhibitors OCT2 Inhibitors P-glycoprotein inhibitors P-glycoprotein substrates Protein Kinase Inhibitors QTc Prolonging Agents Sulfones Sulfur Compounds UGT1A1 Inhibitors
Cross-references: BindingDB: 221688 CHEMBL3301612 ChemSpider: 28536139 Drugs Product Database (DPD): 23572 PharmGKB: PA166179872 PubChem:50922675 PubChem:347828081 RxCUI: 2049106 Wikipedia: Encorafenib ZINC: ZINC000068249103
Target Activities (15)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04049 | RAF1 | Homo sapiens | Human | PF00130 PF07714 PF02196 | 8.8 | IC50 | BindingDB |
| P15056 | BRAF | Homo sapiens | Human | PF00130 PF07714 PF02196 | 8.7 | IC50 | ChEMBL;BindingDB |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 7.6 | Kd | ChEMBL |
| P49585 | PCYT1A | Homo sapiens | Human | PF01467 | 7.4 | Kd | ChEMBL |
| P53671 | LIMK2 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 7.0 | Kd | ChEMBL |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 7.0 | Kd | ChEMBL |
| O00264 | PGRMC1 | Homo sapiens | Human | PF00173 | 6.7 | Kd | ChEMBL |
| P51617 | IRAK1 | Homo sapiens | Human | PF00531 PF00069 | 6.6 | Kd | ChEMBL |
| O43353 | RIPK2 | Homo sapiens | Human | PF00619 PF07714 | 6.5 | Kd | ChEMBL |
| P49841 | GSK3B | Homo sapiens | Human | PF00069 | 6.4 | Kd | ChEMBL |
| Q9UBE8 | NLK | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| Q9NYL2 | MAP3K20 | Homo sapiens | Human | PF07714 PF07647 | 6.1 | Kd | ChEMBL |
| Q16584 | MAP3K11 | Homo sapiens | Human | PF07714 PF14604 | 6.1 | Kd | ChEMBL |
| P45984 | MAPK9 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL |
| Q9Y572 | RIPK3 | Homo sapiens | Human | PF00069 PF12721 | 6.0 | Kd | ChEMBL |
DrugBank Target Actions (34)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inducer | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inducer | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inducer | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | inhibitor | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inhibitor | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | inhibitor | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | inhibitor | enzymes |
| P24462 | CYP3A7 | Cytochrome P450 3A7 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P04049 | RAF1 | RAF proto-oncogene serine/threonine-protein kinase | inhibitor | targets |
| P15056 | BRAF | Serine/threonine-protein kinase B-raf | inhibitor | targets |
| P24385 | CCND1 | G1/S-specific cyclin-D1 | inhibitor | targets |
| P45983 | MAPK8 | Mitogen-activated protein kinase 8 | inhibitor | targets |
| P45984 | MAPK9 | Mitogen-activated protein kinase 9 | inhibitor | targets |
| P45985 | MAP2K4 | Dual specificity mitogen-activated protein kinase kinase 4 | inhibitor | targets |
| P53667 | LIMK1 | LIM domain kinase 1 | inhibitor | targets |
| P53671 | LIMK2 | LIM domain kinase 2 | inhibitor | targets |
| P53779 | MAPK10 | Mitogen-activated protein kinase 10 | inhibitor | targets |
| Q9NRP7 | STK36 | Serine/threonine-protein kinase 36 | inhibitor | targets |
| O15244 | SLC22A2 | Solute carrier family 22 member 2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | inhibitor | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | inhibitor | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |